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- 2 of 2 defined stereocentres
(2R)-1-[(2S)-1-{[4-(4-Morpholinyl)phenyl]amino}-1-oxo-2-propanyl]-2-(2-thienyl)pyrrolidinium
C[C@@H](C(=O)Nc1ccc(cc1)N2CCOCC2)[NH+]3CCC[C@@H]3c4cccs4
InChI=1S/C21H27N3O2S/c1-16(24-10-2-4-19(24)20-5-3-15-27-20)21(25)22-17-6-8-18(9-7-17)23-11-13-26-14-12-23/h3,5-9,15-16,19H,2,4,10-14H2,1H3,(H,22,25)/p+1/t16-,19+/m0/s1
SSEJRHGWAKHJNH-QFBILLFUSA-O
CSID:10106841, http://www.chemspider.com/Chemical-Structure.10106841.html (accessed 23:45, Jun 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.74 (Adapted Stein & Brown method) Melting Pt (deg C): 234.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-012 (Modified Grain method) Subcooled liquid VP: 1.66E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.453 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 442.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.146E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0163 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7747 (months ) Biowin4 (Primary Survey Model) : 2.9112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3408 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8592 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.21E-007 Pa (1.66E-009 mm Hg) Log Koa (Koawin est ): 17.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 3.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0052 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.801 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.511E+004 Log Koc: 4.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.794 (BCF = 62.18) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.819E+012 hours (1.591E+011 days) Half-Life from Model Lake : 4.166E+013 hours (1.736E+012 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.24e-006 0.927 1000 Water 9.8 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.439 1.3e+004 0 Persistence Time: 2.77e+003 hr
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